CAS号:67451-73-4-异细辛酮A - CID 134714896-科华智慧

1. 主信息

英文名:	CID 134714896
中文名:	异细辛酮A
CAS编号:	67451-73-4
化学分子式：	C₂₄H₃₂O₈
化学分子量：	448.5 g/mol
SMILES：	CC=CC1=CC2(C(=O)C(C1C3C2(C=C(C(=O)C3(OC)OC)OC)CC=C)(OC)OC)OC
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	800	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 64 66 0 1 0 0 0 0 0999 V2000 0.9018 2.2762 -2.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -0.5311 0.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 0.7008 1.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 0.1624 1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 -1.8308 1.7625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 2.2226 -0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -0.0030 -2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 -2.1414 -0.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3828 1.2944 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2195 0.1286 0.7477 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0460 -0.7410 0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8859 1.2621 -1.2655 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3181 0.1556 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5136 -0.6756 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 1.3213 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -1.1429 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5213 2.6486 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -0.1039 -1.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 1.1417 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2282 -1.0188 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 0.0895 -1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0087 -2.5213 -1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 2.6499 1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 2.2438 -3.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 -1.6397 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7418 1.1776 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 -0.5002 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -1.5061 2.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 -3.5383 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 2.8240 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 0.5721 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -4.9770 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 0.6216 1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.5818 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 3.4698 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 2.8668 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.2357 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 1.9425 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -2.7358 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 2.5940 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 3.1267 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7937 2.3429 -4.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.3459 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 -1.7298 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -2.5553 0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 -1.5689 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 2.0136 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 1.5398 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 0.4094 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1861 0.1400 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4726 -1.4595 2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -0.6326 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -2.4364 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.8116 3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 -1.1322 2.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -3.4041 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 2.8602 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.9293 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 0.6195 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4948 1.5926 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -0.0523 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -5.4877 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -5.4633 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -5.1057 -2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 14 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 15 2 0 0 0 0 7 21 1 0 0 0 0 7 31 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 22 29 2 0 0 0 0 22 39 1 0 0 0 0 23 30 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

(1S,2S,7S)-3,3,5,8,10,10-hexamethoxy-11-[(E)-prop-1-enyl]-7-prop-2-enyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

4.2 InChl

InChI=1S/C24H32O8/c1-9-11-15-13-22(28-4)20(26)23(29-5,30-6)17(15)18-21(22,12-10-2)14-16(27-3)19(25)24(18,31-7)32-8/h9-11,13-14,17-18H,2,12H2,1,3-8H3/b11-9+/t17-,18+,21+,22?/m1/s1

4.3 InChlKey

JSAXPXNTZVWWDV-UKGMSPEYSA-N

4.4 Canonical SMILES

CC=CC1=CC2(C(=O)C(C1C3C2(C=C(C(=O)C3(OC)OC)OC)CC=C)(OC)OC)OC

4.5 lsomeric SMILES

C/C=C/C1=CC2(C(=O)C([C@H]1[C@H]3[C@@]2(C=C(C(=O)C3(OC)OC)OC)CC=C)(OC)OC)OC

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.78914 -1.65821 0 0
M  V30 2 C 3.8313 -1.10542 0 0
M  V30 3 C 3.83111 0.000485839 0 0
M  V30 4 C 2.87328 0.553278 0 0
M  V30 5 C 2.87315 1.65919 0 0
M  V30 6 C 1.9154 2.21214 0 0
M  V30 7 C 1.52435 1.5347 0 0
M  V30 8 O 0.520186 1.80367 0 0
M  V30 9 C 1.52445 0.677455 0 0
M  V30 10 C 1.91565 0.000105327 0 0
M  V30 11 C 0.957682 0.553062 0 0
M  V30 12 C 0.957557 1.65897 0 0
M  V30 13 C -0.000249324 2.21182 0 0
M  V30 14 C -0.957931 1.65875 0 0
M  V30 15 C -0.957806 0.552846 0 0
M  V30 16 O -1.82931 0.0495528 0 0
M  V30 17 C 0 -0 0 0
M  V30 18 O -0.503097 -0.871616 0 0
M  V30 19 C -1.50949 -0.871729 0 0
M  V30 20 O 0.503293 -0.871502 0 0
M  V30 21 C 0.000196491 -1.74312 0 0
M  V30 22 O -1.82955 2.16185 0 0
M  V30 23 C -2.70105 1.65856 0 0
M  V30 24 C 0.957432 2.76488 0 0
M  V30 25 C -0.000373987 3.31772 0 0
M  V30 26 C -0.000498649 4.42363 0 0
M  V30 27 O 0.768924 0.474906 0 0
M  V30 28 C 0.0133473 0.677256 0 0
M  V30 29 O 2.27997 0.880003 0 0
M  V30 30 C 2.07742 1.63553 0 0
M  V30 31 O 1.91535 2.99435 0 0
M  V30 32 C 1.52421 3.67173 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 3 4
M  V30 4 1 4 10
M  V30 5 2 4 5
M  V30 6 1 5 6
M  V30 7 1 6 12
M  V30 8 1 6 7
M  V30 9 1 6 31
M  V30 10 2 7 8
M  V30 11 1 7 9
M  V30 12 1 9 10
M  V30 13 1 9 27
M  V30 14 1 9 29
M  V30 15 1 10 11
M  V30 16 1 11 17
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 1 12 24
M  V30 20 2 13 14
M  V30 21 1 14 15
M  V30 22 1 14 22
M  V30 23 2 15 16
M  V30 24 1 15 17
M  V30 25 1 17 18
M  V30 26 1 17 20
M  V30 27 1 18 19
M  V30 28 1 20 21
M  V30 29 1 22 23
M  V30 30 1 24 25
M  V30 31 2 25 26
M  V30 32 1 27 28
M  V30 33 1 29 30
M  V30 34 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型